8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one

C21H26N4O2 — CID 52934842

IUPAC8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one
SMILESCCCn1c(OCc2ccccc2)nc2nc(C3CCCCC3)[nH]c2c1=O
InChIInChI=1S/C21H26N4O2/c1-2-13-25-20(26)17-19(23-18(22-17)16-11-7-4-8-12-16)24-21(25)27-14-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,22,23)
InChIKeySOFZVZQCGLBSEW-UHFFFAOYSA-N
MW366.47 g/mol
LogP4.16
Rot. Bonds6

About 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one

8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one (PubChem CID 52934842) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one
PubChem CID52934842
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one
SMILESCCCn1c(OCc2ccccc2)nc2nc(C3CCCCC3)[nH]c2c1=O
InChIInChI=1S/C21H26N4O2/c1-2-13-25-20(26)17-19(23-18(22-17)16-11-7-4-8-12-16)24-21(25)27-14-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,22,23)
InChIKeySOFZVZQCGLBSEW-UHFFFAOYSA-N
XLogP4.16
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one?
The IUPAC name of 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one (CID 52934842) is 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one is CCCn1c(OCc2ccccc2)nc2nc(C3CCCCC3)[nH]c2c1=O.
What is the InChIKey of 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one?
The InChIKey is SOFZVZQCGLBSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-13-25-20(26)17-19(23-18(22-17)16-11-7-4-8-12-16)24-21(25)27-14-15-9-5-3-6-10-15/h3,5-6,9-10,16H,2,4,7-8,11-14H2,1H3,(H,22,23).
What are the key properties of 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one?
8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one has a molecular weight of 366.47 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclohexyl-2-phenylmethoxy-1-propyl-7H-purin-6-one is sourced from PubChem (CID 52934842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).